Enhancing mechanical properties of PCL Biopolymers with APTES-Functionalized Bioactive Glass Nanoparticles: A molecular dynamics study

Molecular dynamics (MD) simulations were used to evaluate the mechanical properties of Polycaprolactone (PCL) reinforced with APTES-functionalized Bioactive Glass (f-BG) nanoparticles. APTES functionalization enhanced polymer-reinforcement interactions and mitigated nanoparticle agglomeration, which often degrades performance. The Design of Experiments (DOE) method predicted trends and optimized particle size and weight fraction to maximize mechanical performance. Simulated tensile loading provided stress–strain curves, revealing that increasing nanoparticle fraction or decreasing particle size improved properties. Surface modification significantly delayed agglomeration at high nanoparticle loadings. The optimal composition, with an elastic modulus of 641.51 MPa, was PCL with 29.11 wt% f-BG nanoparticles of 7.76 Å. This study emphasizes the importance of surface modification in enhancing mechanical performance and mitigating agglomeration in PCL/f-BG nanocomposites through MD simulations.